# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 11:16:03 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WW8  WW8  '[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone'  ligand  82  44  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WW8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WW8  C1    C   CR16  0  -0.269  -4.4995  -2.9567   1.1527
 WW8  C2    C   CR6   0  -0.064  -5.7522  -2.3862   1.2146
 WW8  CL3   CL  CL    0  -0.132  -7.0575  -3.3038   1.8991
 WW8  C4    C   CR16  0  -0.221  -6.0228  -1.0896   0.7489
 WW8  C5    C   CR16  0  -0.391  -5.0127  -0.3278   0.2021
 WW8  C6    C   CR56  0   0.088  -3.7263  -0.8664   0.1195
 WW8  C7    C   CR56  0   0.348  -3.4919  -2.1697   0.5985
 WW8  N8    N   NR15  0  -0.731  -2.1709  -2.4461   0.4048
 WW8  C9    C   CR5   0   0.186  -1.5660  -1.3784  -0.1939
 WW8  C10   C   C     0   0.503  -0.1435  -1.3930  -0.6257
 WW8  O11   O   O     0  -0.474   0.1368  -1.1457  -1.7923
 WW8  N12   N   NT    0  -0.471   0.7695  -1.6750   0.3076
 WW8  C13   C   CH2   0  -0.262   2.1847  -1.7010  -0.0303
 WW8  C14   C   CH1   0  -0.077   2.9023  -1.8543   1.3185
 WW8  N15   N   NT    0  -0.402   4.1661  -1.1442   1.3403
 WW8  C16   C   CH2   0  -0.267   5.0970  -1.6779   0.3587
 WW8  C17   C   CH2   0  -0.466   6.2907  -0.7683   0.0926
 WW8  C18   C   CH2   0  -0.251   7.1303  -1.3114  -1.0555
 WW8  N19   N   NT    0  -0.407   8.2568  -0.4681  -1.4148
 WW8  C20   C   CH3   0  -0.526   9.2690  -0.4265  -0.3809
 WW8  C21   C   CH3   0  -0.520   8.8346  -0.9019  -2.6692
 WW8  C22   C   CH3   0  -0.532   4.7418  -1.1217   2.6681
 WW8  C23   C   CH2   0  -0.497   1.8813  -1.3063   2.3162
 WW8  C24   C   CH2   0  -0.296   0.5467  -1.7521   1.7477
 WW8  C25   C   CR5   0  -0.031  -2.4816  -0.3770  -0.3888
 WW8  C26   C   CR5   0   0.243  -2.2566   0.9486  -0.9465
 WW8  C27   C   CR5   0   0.071  -2.6078   1.4993  -2.1572
 WW8  C28   C   CR6   0   0.022  -3.2451   0.8448  -3.3007
 WW8  C29   C   CR16  0  -0.307  -4.1018   1.5711  -4.1306
 WW8  C30   C   CR16  0  -0.243  -4.7280   0.9633  -5.2085
 WW8  C31   C   CR16  0  -0.270  -4.5084  -0.3816  -5.4790
 WW8  C32   C   CR16  0  -0.243  -3.6467  -1.1087  -4.6677
 WW8  C33   C   CR16  0  -0.331  -3.0149  -0.5014  -3.5922
 WW8  N34   N   N     0  -0.451  -2.3105   2.8339  -2.1656
 WW8  C35   C   CR15  0   0.086  -1.7877   3.0905  -0.9975
 WW8  N36   N   NR5   0  -0.463  -1.7349   1.9918  -0.2155
 WW8  C37   C   CH2   0  -0.359  -1.2358   1.9494   1.1398
 WW8  C38   C   CR6   0   0.079   0.2627   2.0900   1.2464
 WW8  C39   C   CR16  0  -0.295   1.1218   1.7889   0.1961
 WW8  C40   C   CR16  0  -0.180   2.4975   1.8950   0.3476
 WW8  C41   C   CR6   0  -0.037   3.0171   2.3102   1.5613
 WW8  CL42  CL  CL    0  -0.122   4.7306   2.4603   1.7552
 WW8  C43   C   CR16  0  -0.208   2.1810   2.6183   2.6232
 WW8  C44   C   CR16  0  -0.297   0.8093   2.5068   2.4566
 WW8  H1    H   HCR6  0   0.288  -4.3072  -3.9568   1.5169
 WW8  H4    H   HCR6  0   0.275  -7.0268  -0.6945   0.8197
 WW8  H5    H   HCR6  0   0.253  -5.2208   0.6695  -0.1638
 WW8  HN8   H   HNR5  0   0.420  -1.7303  -3.3326   0.5945
 WW8  H13   H   HCH2  0   0.258   2.3951  -2.5128  -0.7281
 WW8  H13A  H   HCH2  0   0.251   2.4820  -0.7609  -0.5006
 WW8  H14   H   HCH1  0   0.208   3.0453  -2.9311   1.5277
 WW8  H16   H   HCH2  0   0.188   5.4536  -2.6839   0.6460
 WW8  H16A  H   HCH2  0   0.236   4.5660  -1.8050  -0.5878
 WW8  H17   H   HCH2  0   0.224   5.9274   0.2324  -0.1537
 WW8  H17A  H   HCH2  0   0.225   6.9022  -0.6738   0.9915
 WW8  H18   H   HCH2  0   0.182   7.4630  -2.3379  -0.8140
 WW8  H18A  H   HCH2  0   0.224   6.4893  -1.3990  -1.9381
 WW8  H20   H   HCH3  0   0.189   9.6567  -1.4239  -0.1172
 WW8  H20A  H   HCH3  0   0.233  10.1129   0.1781  -0.7158
 WW8  H20B  H   HCH3  0   0.234   8.8876   0.0330   0.5306
 WW8  H21   H   HCH3  0   0.231   8.0851  -0.8688  -3.4613
 WW8  H21A  H   HCH3  0   0.231   9.6517  -0.2380  -2.9560
 WW8  H21B  H   HCH3  0   0.188   9.2377  -1.9268  -2.6326
 WW8  H22   H   HCH3  0   0.188   4.9430  -2.1283   3.0700
 WW8  H22A  H   HCH3  0   0.239   5.6808  -0.5725   2.6629
 WW8  H22B  H   HCH3  0   0.240   4.0856  -0.6023   3.3650
 WW8  H23   H   HCH2  0   0.259   2.0260  -1.6715   3.3320
 WW8  H23A  H   HCH2  0   0.263   1.9388  -0.2163   2.3271
 WW8  H24   H   HCH2  0   0.267  -0.2729  -1.1064   2.0618
 WW8  H24A  H   HCH2  0   0.252   0.3090  -2.7742   2.0539
 WW8  H29   H   HCR6  0   0.244  -4.2852   2.6174  -3.9221
 WW8  H30   H   HCR6  0   0.253  -5.3935   1.5418  -5.8365
 WW8  H31   H   HCR6  0   0.253  -4.9988  -0.8573  -6.3185
 WW8  H32   H   HCR6  0   0.253  -3.4545  -2.1529  -4.8795
 WW8  H33   H   HCR6  0   0.260  -2.3170  -1.0691  -2.9913
 WW8  H35   H   HCR5  0   0.287  -1.4262   4.0515  -0.6623
 WW8  H37   H   HCH2  0   0.293  -1.7243   2.7360   1.7163
 WW8  H37A  H   HCH2  0   0.293  -1.5549   1.0030   1.5803
 WW8  H39   H   HCR6  0   0.266   0.7345   1.4595  -0.7599
 WW8  H40   H   HCR6  0   0.275   3.1537   1.6542  -0.4770
 WW8  H43   H   HCR6  0   0.280   2.5885   2.9474   3.5692
 WW8  H44   H   HCR6  0   0.264   0.1600   2.7535   3.2881

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WW8  C1   C2    aromatic  1.378  0.020  1.378
 WW8  C1   C7    aromatic  1.393  0.020  1.393
 WW8  C2   CL3   single    1.736  0.020  1.736
 WW8  C2   C4    aromatic  1.404  0.020  1.404
 WW8  C4   C5    aromatic  1.378  0.020  1.378
 WW8  C5   C6    aromatic  1.397  0.020  1.397
 WW8  C6   C7    aromatic  1.408  0.020  1.408
 WW8  C6   C25   aromatic  1.431  0.020  1.431
 WW8  C7   N8    aromatic  1.363  0.020  1.363
 WW8  N8   C9    aromatic  1.365  0.020  1.365
 WW8  C9   C10   single    1.487  0.020  1.487
 WW8  C9   C25   aromatic  1.371  0.020  1.371
 WW8  C10  O11   double    1.225  0.020  1.225
 WW8  C10  N12   single    1.336  0.020  1.336
 WW8  N12  C13   single    1.455  0.020  1.455
 WW8  N12  C24   single    1.459  0.020  1.459
 WW8  C13  C14   single    1.535  0.020  1.535
 WW8  C14  N15   single    1.450  0.020  1.450
 WW8  C14  C23   single    1.529  0.020  1.529
 WW8  N15  C16   single    1.454  0.020  1.454
 WW8  N15  C22   single    1.447  0.020  1.447
 WW8  C16  C17   single    1.524  0.020  1.524
 WW8  C17  C18   single    1.523  0.020  1.523
 WW8  C18  N19   single    1.452  0.020  1.452
 WW8  N19  C20   single    1.448  0.020  1.448
 WW8  N19  C21   single    1.448  0.020  1.448
 WW8  C23  C24   single    1.518  0.020  1.518
 WW8  C25  C26   single    1.456  0.020  1.456
 WW8  C26  C27   aromatic  1.376  0.020  1.376
 WW8  C26  N36   aromatic  1.377  0.020  1.377
 WW8  C27  C28   single    1.464  0.020  1.464
 WW8  C27  N34   aromatic  1.367  0.020  1.367
 WW8  C28  C29   aromatic  1.396  0.020  1.396
 WW8  C28  C33   aromatic  1.396  0.020  1.396
 WW8  C29  C30   aromatic  1.387  0.020  1.387
 WW8  C30  C31   aromatic  1.389  0.020  1.389
 WW8  C31  C32   aromatic  1.389  0.020  1.389
 WW8  C32  C33   aromatic  1.387  0.020  1.387
 WW8  N34  C35   aromatic  1.305  0.020  1.305
 WW8  C35  N36   aromatic  1.350  0.020  1.350
 WW8  N36  C37   single    1.445  0.020  1.445
 WW8  C37  C38   single    1.509  0.020  1.509
 WW8  C38  C39   aromatic  1.390  0.020  1.390
 WW8  C38  C44   aromatic  1.392  0.020  1.392
 WW8  C39  C40   aromatic  1.388  0.020  1.388
 WW8  C40  C41   aromatic  1.384  0.020  1.384
 WW8  C41  CL42  single    1.731  0.020  1.731
 WW8  C41  C43   aromatic  1.386  0.020  1.386
 WW8  C43  C44   aromatic  1.386  0.020  1.386
 WW8  C1   H1    single    0.930  0.020  1.080
 WW8  C4   H4    single    0.930  0.020  1.080
 WW8  C5   H5    single    0.930  0.020  1.080
 WW8  N8   HN8   single    0.860  0.020  1.020
 WW8  C13  H13   single    0.970  0.020  1.090
 WW8  C13  H13A  single    0.970  0.020  1.090
 WW8  C14  H14   single    0.970  0.020  1.090
 WW8  C16  H16   single    0.970  0.020  1.090
 WW8  C16  H16A  single    0.970  0.020  1.090
 WW8  C17  H17   single    0.970  0.020  1.090
 WW8  C17  H17A  single    0.970  0.020  1.090
 WW8  C18  H18   single    0.970  0.020  1.090
 WW8  C18  H18A  single    0.970  0.020  1.090
 WW8  C20  H20   single    0.970  0.020  1.090
 WW8  C20  H20A  single    0.970  0.020  1.090
 WW8  C20  H20B  single    0.970  0.020  1.090
 WW8  C21  H21   single    0.970  0.020  1.090
 WW8  C21  H21A  single    0.970  0.020  1.090
 WW8  C21  H21B  single    0.970  0.020  1.090
 WW8  C22  H22   single    0.970  0.020  1.090
 WW8  C22  H22A  single    0.970  0.020  1.090
 WW8  C22  H22B  single    0.970  0.020  1.090
 WW8  C23  H23   single    0.970  0.020  1.090
 WW8  C23  H23A  single    0.970  0.020  1.090
 WW8  C24  H24   single    0.970  0.020  1.090
 WW8  C24  H24A  single    0.970  0.020  1.090
 WW8  C29  H29   single    0.930  0.020  1.080
 WW8  C30  H30   single    0.930  0.020  1.080
 WW8  C31  H31   single    0.930  0.020  1.080
 WW8  C32  H32   single    0.930  0.020  1.080
 WW8  C33  H33   single    0.930  0.020  1.080
 WW8  C35  H35   single    0.930  0.020  1.080
 WW8  C37  H37   single    0.970  0.020  1.090
 WW8  C37  H37A  single    0.970  0.020  1.090
 WW8  C39  H39   single    0.930  0.020  1.080
 WW8  C40  H40   single    0.930  0.020  1.080
 WW8  C43  H43   single    0.930  0.020  1.080
 WW8  C44  H44   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WW8  H1    C1   C7    121.85  3.000
 WW8  H1    C1   C2    121.96  3.000
 WW8  C7    C1   C2    116.20  3.000
 WW8  C4    C2   CL3   118.29  3.000
 WW8  C4    C2   C1    122.87  3.000
 WW8  CL3   C2   C1    118.85  3.000
 WW8  H4    C4   C5    120.30  3.000
 WW8  H4    C4   C2    119.65  3.000
 WW8  C5    C4   C2    120.05  3.000
 WW8  H5    C5   C6    120.81  3.000
 WW8  H5    C5   C4    120.16  3.000
 WW8  C6    C5   C4    119.03  3.000
 WW8  C25   C6   C7    107.02  3.000
 WW8  C25   C6   C5    133.65  3.000
 WW8  C7    C6   C5    119.34  3.000
 WW8  N8    C7   C6    107.49  3.000
 WW8  N8    C7   C1    129.98  3.000
 WW8  C6    C7   C1    122.53  3.000
 WW8  HN8   N8   C9    125.21  3.000
 WW8  HN8   N8   C7    125.11  3.000
 WW8  C9    N8   C7    109.45  3.000
 WW8  C25   C9   C10   127.22  3.000
 WW8  C25   C9   N8    109.73  3.000
 WW8  C10   C9   N8    122.93  3.000
 WW8  N12   C10  O11   123.48  3.000
 WW8  N12   C10  C9    116.94  3.000
 WW8  O11   C10  C9    119.58  3.000
 WW8  C24   N12  C13   112.12  3.000
 WW8  C24   N12  C10   126.61  3.000
 WW8  C13   N12  C10   120.42  3.000
 WW8  H13A  C13  H13   108.21  3.000
 WW8  H13A  C13  C14   109.69  3.000
 WW8  H13   C13  C14   113.42  3.000
 WW8  H13A  C13  N12   110.44  3.000
 WW8  H13   C13  N12   110.45  3.000
 WW8  C14   C13  N12   104.62  3.000
 WW8  H14   C14  C23   108.16  3.000
 WW8  H14   C14  N15   111.18  3.000
 WW8  C23   C14  N15   113.37  3.000
 WW8  H14   C14  C13   108.89  3.000
 WW8  C23   C14  C13   103.02  3.000
 WW8  N15   C14  C13   111.82  3.000
 WW8  C22   N15  C16   111.74  3.000
 WW8  C22   N15  C14   111.60  3.000
 WW8  C16   N15  C14   111.59  3.000
 WW8  H16A  C16  H16   106.03  3.000
 WW8  H16A  C16  C17   107.39  3.000
 WW8  H16   C16  C17   109.62  3.000
 WW8  H16A  C16  N15   108.44  3.000
 WW8  H16   C16  N15   111.41  3.000
 WW8  C17   C16  N15   113.59  3.000
 WW8  H17A  C17  H17   107.02  3.000
 WW8  H17A  C17  C18   110.06  3.000
 WW8  H17   C17  C18   109.88  3.000
 WW8  H17A  C17  C16   110.29  3.000
 WW8  H17   C17  C16   108.99  3.000
 WW8  C18   C17  C16   110.53  3.000
 WW8  H18A  C18  H18   106.15  3.000
 WW8  H18A  C18  N19   107.54  3.000
 WW8  H18   C18  N19   111.08  3.000
 WW8  H18A  C18  C17   108.28  3.000
 WW8  H18   C18  C17   109.41  3.000
 WW8  N19   C18  C17   114.02  3.000
 WW8  C21   N19  C20   110.39  3.000
 WW8  C21   N19  C18   110.48  3.000
 WW8  C20   N19  C18   112.48  3.000
 WW8  H20B  C20  H20A  107.09  3.000
 WW8  H20B  C20  H20   107.74  3.000
 WW8  H20A  C20  H20   107.64  3.000
 WW8  H20B  C20  N19   111.39  3.000
 WW8  H20A  C20  N19   109.73  3.000
 WW8  H20   C20  N19   113.01  3.000
 WW8  H21B  C21  H21A  107.50  3.000
 WW8  H21B  C21  H21   107.67  3.000
 WW8  H21A  C21  H21   107.77  3.000
 WW8  H21B  C21  N19   113.33  3.000
 WW8  H21A  C21  N19   110.14  3.000
 WW8  H21   C21  N19   110.24  3.000
 WW8  H22B  C22  H22A  106.40  3.000
 WW8  H22B  C22  H22   108.19  3.000
 WW8  H22A  C22  H22   107.77  3.000
 WW8  H22B  C22  N15   110.78  3.000
 WW8  H22A  C22  N15   110.29  3.000
 WW8  H22   C22  N15   113.13  3.000
 WW8  H23A  C23  H23   108.57  3.000
 WW8  H23A  C23  C24   110.08  3.000
 WW8  H23   C23  C24   111.57  3.000
 WW8  H23A  C23  C14   109.22  3.000
 WW8  H23   C23  C14   113.56  3.000
 WW8  C24   C23  C14   103.74  3.000
 WW8  H24A  C24  H24   108.05  3.000
 WW8  H24A  C24  C23   111.16  3.000
 WW8  H24   C24  C23   112.30  3.000
 WW8  H24A  C24  N12   111.04  3.000
 WW8  H24   C24  N12   111.59  3.000
 WW8  C23   C24  N12   102.70  3.000
 WW8  C26   C25  C9    128.06  3.000
 WW8  C26   C25  C6    125.60  3.000
 WW8  C9    C25  C6    106.30  3.000
 WW8  N36   C26  C27   105.11  3.000
 WW8  N36   C26  C25   123.04  3.000
 WW8  C27   C26  C25   131.47  3.000
 WW8  N34   C27  C28   121.76  3.000
 WW8  N34   C27  C26   109.91  3.000
 WW8  C28   C27  C26   128.30  3.000
 WW8  C33   C28  C29   118.58  3.000
 WW8  C33   C28  C27   121.49  3.000
 WW8  C29   C28  C27   119.92  3.000
 WW8  H29   C29  C30   119.79  3.000
 WW8  H29   C29  C28   119.49  3.000
 WW8  C30   C29  C28   120.73  3.000
 WW8  H30   C30  C31   120.11  3.000
 WW8  H30   C30  C29   119.62  3.000
 WW8  C31   C30  C29   120.27  3.000
 WW8  H31   C31  C32   120.27  3.000
 WW8  H31   C31  C30   120.32  3.000
 WW8  C32   C31  C30   119.41  3.000
 WW8  H32   C32  C33   119.54  3.000
 WW8  H32   C32  C31   120.05  3.000
 WW8  C33   C32  C31   120.41  3.000
 WW8  H33   C33  C32   119.65  3.000
 WW8  H33   C33  C28   119.75  3.000
 WW8  C32   C33  C28   120.58  3.000
 WW8  C35   N34  C27   105.87  3.000
 WW8  H35   C35  N36   122.10  3.000
 WW8  H35   C35  N34   125.93  3.000
 WW8  N36   C35  N34   111.97  3.000
 WW8  C37   N36  C35   125.51  3.000
 WW8  C37   N36  C26   127.36  3.000
 WW8  C35   N36  C26   107.13  3.000
 WW8  H37A  C37  H37   106.32  3.000
 WW8  H37A  C37  C38   110.03  3.000
 WW8  H37   C37  C38   109.90  3.000
 WW8  H37A  C37  N36   107.63  3.000
 WW8  H37   C37  N36   108.65  3.000
 WW8  C38   C37  N36   113.99  3.000
 WW8  C44   C38  C39   118.63  3.000
 WW8  C44   C38  C37   118.64  3.000
 WW8  C39   C38  C37   122.71  3.000
 WW8  H39   C39  C40   118.30  3.000
 WW8  H39   C39  C38   120.79  3.000
 WW8  C40   C39  C38   120.90  3.000
 WW8  H40   C40  C41   120.52  3.000
 WW8  H40   C40  C39   120.09  3.000
 WW8  C41   C40  C39   119.39  3.000
 WW8  C43   C41  CL42  119.47  3.000
 WW8  C43   C41  C40   120.79  3.000
 WW8  CL42  C41  C40   119.73  3.000
 WW8  H43   C43  C44   120.16  3.000
 WW8  H43   C43  C41   120.70  3.000
 WW8  C44   C43  C41   119.14  3.000
 WW8  H44   C44  C43   118.85  3.000
 WW8  H44   C44  C38   120.01  3.000
 WW8  C43   C44  C38   121.14  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WW8  CONST_01  C5    C4   C2   C1       0.00   0.0  0
 WW8  CONST_02  C5    C6   C7   C1       0.00   0.0  0
 WW8  CONST_03  C25   C6   C7   C1     180.00   0.0  0
 WW8  CONST_04  C9    N8   C7   C1     180.00   0.0  0
 WW8  CONST_05  C6    C7   C1   C2       0.00   0.0  0
 WW8  CONST_06  N8    C7   C1   C2     180.00   0.0  0
 WW8  CONST_07  C6    C5   C4   C2       0.00   0.0  0
 WW8  CONST_08  C7    C1   C2   C4       0.00   0.0  0
 WW8  CONST_09  C7    C6   C5   C4       0.00   0.0  0
 WW8  CONST_10  C25   C6   C5   C4     180.00   0.0  0
 WW8  CONST_11  N8    C7   C6   C5     180.00   0.0  0
 WW8  CONST_12  C9    C25  C6   C5     180.00   0.0  0
 WW8  CONST_13  C26   C25  C6   C5       0.00   0.0  0
 WW8  CONST_14  C9    N8   C7   C6       0.00   0.0  0
 WW8  CONST_15  N8    C9   C25  C6       0.00   0.0  0
 WW8  CONST_18  C9    C25  C6   C7       0.00   0.0  0
 WW8  CONST_19  C26   C25  C6   C7     180.00   0.0  0
 WW8  CONST_20  C25   C9   N8   C7       0.00   0.0  0
 WW8  CONST_21  C25   C6   C7   N8       0.00   0.0  0
 WW8  CONST_22  C26   C25  C9   N8     180.00   0.0  0
 WW8  CONST_25  C28   C27  C26  C25      0.00   0.0  0
 WW8  CONST_26  N34   C27  C26  C25    180.00   0.0  0
 WW8  CONST_27  C35   N36  C26  C25    180.00   0.0  0
 WW8  CONST_30  C35   N34  C27  C26      0.00   0.0  0
 WW8  CONST_31  N34   C35  N36  C26      0.00   0.0  0
 WW8  CONST_32  C35   N36  C26  C27      0.00   0.0  0
 WW8  CONST_33  C30   C29  C28  C27    180.00   0.0  0
 WW8  CONST_34  C32   C33  C28  C27    180.00   0.0  0
 WW8  CONST_35  N36   C35  N34  C27      0.00   0.0  0
 WW8  CONST_36  N36   C26  C27  C28    180.00   0.0  0
 WW8  CONST_37  C35   N34  C27  C28    180.00   0.0  0
 WW8  CONST_38  C31   C30  C29  C28      0.00   0.0  0
 WW8  CONST_39  C31   C32  C33  C28      0.00   0.0  0
 WW8  CONST_41  C32   C33  C28  C29      0.00   0.0  0
 WW8  CONST_42  C32   C31  C30  C29      0.00   0.0  0
 WW8  CONST_43  C33   C28  C29  C30      0.00   0.0  0
 WW8  CONST_44  C33   C32  C31  C30      0.00   0.0  0
 WW8  CONST_46  N36   C26  C27  N34      0.00   0.0  0
 WW8  CONST_47  C41   C40  C39  C38      0.00   0.0  0
 WW8  CONST_48  C41   C43  C44  C38      0.00   0.0  0
 WW8  CONST_49  C43   C44  C38  C39      0.00   0.0  0
 WW8  CONST_50  C43   C41  C40  C39      0.00   0.0  0
 WW8  CONST_51  C44   C38  C39  C40      0.00   0.0  0
 WW8  CONST_52  C44   C43  C41  C40      0.00   0.0  0
 WW8  CONST_53  C7    C1   C2   CL3    180.00   0.0  0
 WW8  CONST_54  C5    C4   C2   CL3    180.00   0.0  0
 WW8  CONST_55  C10   C9   C25  C6     180.00   0.0  0
 WW8  CONST_56  C10   C9   N8   C7     180.00   0.0  0
 WW8  CONST_57  C26   C25  C9   C10      0.00   0.0  0
 WW8  CONST_58  C37   N36  C26  C25      0.00   0.0  0
 WW8  CONST_59  C37   N36  C26  C27    180.00   0.0  0
 WW8  CONST_60  C37   N36  C35  N34    180.00   0.0  0
 WW8  CONST_61  C40   C39  C38  C37    180.00   0.0  0
 WW8  CONST_62  C43   C44  C38  C37    180.00   0.0  0
 WW8  CONST_63  CL42  C41  C40  C39    180.00   0.0  0
 WW8  CONST_64  C44   C43  C41  CL42   180.00   0.0  0
 WW8  CONST_65  C13   N12  C10  C9     180.00   0.0  0
 WW8  CONST_66  C24   N12  C10  C9       0.00   0.0  0
 WW8  CONST_67  H4    C4   C2   C1     180.00   0.0  0
 WW8  CONST_68  HN8   N8   C7   C1       0.00   0.0  0
 WW8  CONST_69  H5    C5   C4   C2     180.00   0.0  0
 WW8  CONST_70  H1    C1   C2   C4     180.00   0.0  0
 WW8  CONST_71  H35   C35  N36  C26    180.00   0.0  0
 WW8  CONST_72  H29   C29  C28  C27      0.00   0.0  0
 WW8  CONST_73  H33   C33  C28  C27      0.00   0.0  0
 WW8  CONST_74  H30   C30  C29  C28    180.00   0.0  0
 WW8  CONST_75  H32   C32  C33  C28    180.00   0.0  0
 WW8  CONST_76  H31   C31  C30  C29    180.00   0.0  0
 WW8  CONST_77  H40   C40  C39  C38    180.00   0.0  0
 WW8  CONST_78  H43   C43  C44  C38    180.00   0.0  0
 WW8  CONST_79  H44   C44  C38  C39    180.00   0.0  0
 WW8  CONST_80  H39   C39  C40  C41    180.00   0.0  0
 WW8  CONST_81  C13   N12  C10  O11      0.00   0.0  0
 WW8  CONST_82  C24   N12  C10  O11    180.00   0.0  0
 WW8  Var_01    C14   C23  C24  N12    -34.69  30.0  1
 WW8  Var_02    C23   C24  N12  C13     20.61  30.0  1
 WW8  Var_03    C24   N12  C13  C14      1.97  30.0  1
 WW8  Var_04    N12   C10  C9   N8     -56.31  30.0  2
 WW8  Var_05    C38   C37  N36  C26    109.11  30.0  2
 WW8  Var_06    C39   C38  C37  N36    -22.82  30.0  2
 WW8  Var_07    C17   C16  N15  C14    165.53  30.0  3
 WW8  Var_08    H22   C22  N15  C14     60.01  30.0  3
 WW8  Var_09    C18   C17  C16  N15   -173.41  30.0  3
 WW8  Var_10    N19   C18  C17  C16    177.31  30.0  3
 WW8  Var_11    C20   N19  C18  C17     67.80  30.0  3
 WW8  Var_12    H20   C20  N19  C18     57.15  30.0  3
 WW8  Var_13    H21   C21  N19  C18     58.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WW8  chir_01  C14  C13  N15  C23  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WW8  plan-1  C25   0.020
 WW8  plan-1  C26   0.020
 WW8  plan-1  C27   0.020
 WW8  plan-1  C28   0.020
 WW8  plan-1  N34   0.020
 WW8  plan-1  C35   0.020
 WW8  plan-1  N36   0.020
 WW8  plan-1  C37   0.020
 WW8  plan-1  H35   0.020
 WW8  plan-2  C27   0.020
 WW8  plan-2  C28   0.020
 WW8  plan-2  C29   0.020
 WW8  plan-2  C30   0.020
 WW8  plan-2  C31   0.020
 WW8  plan-2  C32   0.020
 WW8  plan-2  C33   0.020
 WW8  plan-2  H29   0.020
 WW8  plan-2  H30   0.020
 WW8  plan-2  H31   0.020
 WW8  plan-2  H32   0.020
 WW8  plan-2  H33   0.020
 WW8  plan-3  C37   0.020
 WW8  plan-3  C38   0.020
 WW8  plan-3  C39   0.020
 WW8  plan-3  C40   0.020
 WW8  plan-3  C41   0.020
 WW8  plan-3  CL42  0.020
 WW8  plan-3  C43   0.020
 WW8  plan-3  C44   0.020
 WW8  plan-3  H39   0.020
 WW8  plan-3  H40   0.020
 WW8  plan-3  H43   0.020
 WW8  plan-3  H44   0.020
 WW8  plan-4  C1    0.020
 WW8  plan-4  C2    0.020
 WW8  plan-4  CL3   0.020
 WW8  plan-4  C4    0.020
 WW8  plan-4  C5    0.020
 WW8  plan-4  C6    0.020
 WW8  plan-4  C7    0.020
 WW8  plan-4  N8    0.020
 WW8  plan-4  C9    0.020
 WW8  plan-4  C10   0.020
 WW8  plan-4  C25   0.020
 WW8  plan-4  C26   0.020
 WW8  plan-4  H1    0.020
 WW8  plan-4  H4    0.020
 WW8  plan-4  H5    0.020
 WW8  plan-4  HN8   0.020
 WW8  plan-5  C9    0.020
 WW8  plan-5  C10   0.020
 WW8  plan-5  O11   0.020
 WW8  plan-5  N12   0.020
 WW8  plan-5  C13   0.020
 WW8  plan-5  C24   0.020

